Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method

Mitsuhito Hirota*, Takashi Araki, Akio Fuwa

*この研究の対応する著者

    研究成果査読

    3 被引用数 (Scopus)

    抄録

    In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.

    本文言語English
    ページ(範囲)2537-2542
    ページ数6
    ジャーナルMaterials Transactions
    42
    12
    出版ステータスPublished - 2001 12

    ASJC Scopus subject areas

    • 材料科学(全般)
    • 金属および合金

    フィンガープリント

    「Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

    引用スタイル